(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol

C23H25NO — CID 171272008

IUPAC(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H25NO/c1-14(2)6-13-20(25)23(24)19-12-10-17-8-7-15-4-3-5-16-9-11-18(19)22(17)21(15)16/h3-5,7-12,14,20,23,25H,6,13,24H2,1-2H3/t20-,23+/m1/s1
InChIKeyWMOSHQJBLPZZIH-OFNKIYASSA-N
MW331.46 g/mol
LogP5.38
Rot. Bonds5

About (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol

(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol (PubChem CID 171272008) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
PubChem CID171272008
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H25NO/c1-14(2)6-13-20(25)23(24)19-12-10-17-8-7-15-4-3-5-16-9-11-18(19)22(17)21(15)16/h3-5,7-12,14,20,23,25H,6,13,24H2,1-2H3/t20-,23+/m1/s1
InChIKeyWMOSHQJBLPZZIH-OFNKIYASSA-N
XLogP5.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
CID 171266345
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
CID 171270487
(2R,3R)-3-amino-1,1,1-trifluoro-3-pyren-1-ylpropan-2-ol
CID 171266338
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171266758
1-pyren-1-ylpropan-1-amine
CID 57432894
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol
CID 171260722
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
(1S)-1,3-di(pyren-1-yl)propan-1-ol
CID 101123700

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol (CID 171272008) is (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol is CC(C)CC[C@@H](O)[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol?
The InChIKey is WMOSHQJBLPZZIH-OFNKIYASSA-N. The full InChI is InChI=1S/C23H25NO/c1-14(2)6-13-20(25)23(24)19-12-10-17-8-7-15-4-3-5-16-9-11-18(19)22(17)21(15)16/h3-5,7-12,14,20,23,25H,6,13,24H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol?
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol has a molecular weight of 331.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol is sourced from PubChem (CID 171272008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).